index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,425 | 4.60187 | 1.1575 | 1.05521 | 4.1363 | 72.78 | -0.2651 | 0.0319 | 0.297 | 1,112.0748 | 0.124883 | -400.703976 | -400.696619 | -400.695674 | -400.735636 | 28.988 | OC12CC3C1C2C3C#N | N#CC1C2CC3(O)C1C23 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1C23 | 121.139 | 29.1398 | 0.13678 | 2 | 1 |
5,214 | 9.22048 | 0.9995 | 0.90686 | 1.4911 | 71.96 | -0.2258 | -0.0118 | 0.2139 | 1,218.5021 | 0.095849 | -361.471902 | -361.464487 | -361.463543 | -361.505713 | 25.266 | CC#CC1=COC=N1 | CC#Cc1cocn1 | false | CCCC1CCCC1 | c1cocn1 | 107.112 | 29.055 | 1.046 | 2 | 0 |
87,053 | 2.21334 | 1.46763 | 1.0849 | 2.7623 | 74.71 | -0.2598 | 0.0181 | 0.2779 | 1,163.8455 | 0.132413 | -421.746246 | -421.737118 | -421.736174 | -421.780231 | 33.448 | CC1OC1(C#C)C1CO1 | C#CC1(C2CO2)OC1C | false | CCC1(C2CC2)CC1C | C1OC1C1CO1 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
106,026 | 2.73578 | 1.69511 | 1.29494 | 2.6888 | 73.76 | -0.2341 | 0.0141 | 0.2483 | 1,009.6662 | 0.13588 | -417.914895 | -417.907051 | -417.906107 | -417.947483 | 29.654 | COC12C3CN(C13)C2=N | COC12C(=N)N3CC1C32 | false | CCC12C(C)C3CC1C32 | N=C1C2C3CN1C32 | 124.143 | 31.4507 | -0.32353 | 2 | 1 |
107,965 | 2.57052 | 1.35197 | 1.30367 | 0.2908 | 90.34 | -0.2681 | 0.0928 | 0.3609 | 1,180.0421 | 0.20529 | -351.098324 | -351.08938 | -351.088436 | -351.13159 | 35.241 | CCC12CC3C1CC23C | CCC12CC3C1CC32C | false | CCC12CC3C1CC32C | C1C2C3CC2C13 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
688 | 6.26967 | 3.38781 | 2.82139 | 0.2782 | 59.74 | -0.2504 | 0.0931 | 0.3435 | 545.883 | 0.143977 | -234.470813 | -234.465 | -234.464056 | -234.49964 | 22.557 | CC1CC2CC12 | CC1CC2CC12 | true | CC1CC2CC12 | C1CC2CC12 | 82.146 | 25.378 | 1.6623 | 0 | 0 |
42,307 | 3.60052 | 1.20894 | 0.98615 | 3.9501 | 63.84 | -0.2757 | -0.0962 | 0.1796 | 1,118.7137 | 0.089678 | -452.766874 | -452.759086 | -452.758142 | -452.800663 | 26.65 | O=C(C#N)C1COC=N1 | N#CC(=O)C1COC=N1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 124.099 | 28.852 | -0.49382 | 4 | 0 |
120,994 | 3.75832 | 0.87361 | 0.81428 | 2.9518 | 78.41 | -0.2405 | 0.0728 | 0.3133 | 1,475.1714 | 0.182636 | -424.182214 | -424.173225 | -424.17228 | -424.216805 | 33.225 | OCCC1CC2COC12 | OCCC1CC2COC12 | true | CCCC1CC2CCC12 | C1CC2OCC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
57,416 | 3.30262 | 1.11078 | 1.03042 | 2.6776 | 76.66 | -0.2633 | 0.0261 | 0.2894 | 1,253.4001 | 0.168849 | -440.297144 | -440.287627 | -440.286682 | -440.331158 | 36.228 | CC(C)(O)C1CC(=N)O1 | CC(C)(O)C1CC(=N)O1 | true | CC1CC(C(C)(C)C)C1 | N=C1CCO1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
130,404 | 2.9858 | 0.95432 | 0.72629 | 1.5253 | 74.67 | -0.2287 | -0.0906 | 0.1381 | 1,518.2193 | 0.119722 | -471.178994 | -471.167969 | -471.167025 | -471.216317 | 37.58 | NC1=NOC(C[NH3+])=C1[O-] | Nc1noc(C[NH3+])c1[O-] | false | CCC1CCC(C)C1C | c1cnoc1 | 129.119 | 26.9535 | -1.9277 | 4 | 2 |
46,826 | 2.59711 | 1.6621 | 1.19476 | 6.8177 | 70.48 | -0.2626 | 0.0004 | 0.263 | 1,015.2334 | 0.114845 | -416.853478 | -416.845979 | -416.845035 | -416.885555 | 28.261 | O=C1NCC2CC12C#N | N#CC12CC1CNC2=O | false | CCC12CC1CCC2C | O=C1NCC2CC12 | 122.127 | 29.1627 | -0.35392 | 2 | 1 |
46,084 | 4.43561 | 1.00581 | 0.86409 | 3.0425 | 82.01 | -0.2422 | -0.055 | 0.1872 | 1,296.8507 | 0.135959 | -384.693445 | -384.685274 | -384.68433 | -384.726379 | 31.241 | O=C1CCC(C=C1)C#C | C#CC1C=CC(=O)CC1 | false | CCC1CCC(C)CC1 | O=C1C=CCCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
109,964 | 2.01021 | 1.44663 | 0.93164 | 1.3393 | 79.29 | -0.2418 | 0.0214 | 0.2632 | 1,325.506 | 0.16861 | -440.272352 | -440.26212 | -440.261175 | -440.308095 | 35.528 | COC1C(C)OC1=NC | CN=C1OC(C)C1OC | false | CCC1CC(C)C1CC | N=C1CCO1 | 129.159 | 34.703 | 0.4484 | 3 | 0 |
38,229 | 3.14546 | 2.03688 | 1.71629 | 1.568 | 79.5 | -0.215 | 0.0586 | 0.2737 | 859.6778 | 0.161884 | -385.75613 | -385.750046 | -385.749102 | -385.785965 | 27.543 | C1C2CC11COC3C2C13 | C1OC2C3C4CC1(C4)C23 | false | C1CC23CC(C2)C2C1C23 | C1OC2C3C4CC1(C4)C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
997 | 4.06611 | 3.26467 | 1.83192 | 1.1867 | 59.45 | -0.1787 | 0.0612 | 0.24 | 669.783 | 0.114073 | -324.60605 | -324.599064 | -324.59812 | -324.637077 | 25.178 | CN1C=CC=C1O | Cn1cccc1O | false | CC1CCCC1C | c1cc[nH]c1 | 97.117 | 27.0778 | 0.7307 | 2 | 1 |
64,524 | 3.78928 | 1.43015 | 1.28931 | 1.4638 | 68.64 | -0.2602 | -0.0415 | 0.2187 | 981.8151 | 0.124646 | -437.8335 | -437.826387 | -437.825443 | -437.864926 | 28.086 | OC1(C=O)C2C3CC1N23 | O=CC1(O)C2CC3C1N32 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1N23 | 125.127 | 28.8338 | -1.2449 | 3 | 1 |
75,858 | 3.46882 | 1.26368 | 0.95555 | 3.7742 | 81.27 | -0.2079 | -0.0294 | 0.1785 | 1,165.201 | 0.11211 | -416.788188 | -416.779712 | -416.778768 | -416.821265 | 31.918 | OC1C(=N)NC=C1C#C | C#CC1=CNC(=N)C1O | false | CCC1CCC(C)C1C | N=C1CC=CN1 | 122.127 | 33.7852 | -0.55513 | 2 | 3 |
31,282 | 1.98403 | 1.58469 | 0.93541 | 3.6724 | 70.91 | -0.2324 | 0.0008 | 0.2332 | 1,226.1736 | 0.137385 | -455.160363 | -455.15152 | -455.150575 | -455.194977 | 31.49 | NCC1=C(CO)N=CO1 | NCc1ocnc1CO | false | CCC1CCCC1CC | c1cocn1 | 128.131 | 30.3172 | -0.3744 | 4 | 2 |
41,561 | 2.93698 | 1.86952 | 1.82416 | 1.6811 | 77.12 | -0.236 | 0.017 | 0.253 | 874.8243 | 0.163416 | -385.873063 | -385.866868 | -385.865924 | -385.903237 | 26.888 | C1OC2C1C1CC2C=C1 | C1=CC2CC1C1COC21 | false | C1CC2CC1C1CCC21 | C1=CC2CC1C1COC21 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
126,382 | 2.72666 | 1.49789 | 0.97826 | 1.026 | 74.37 | -0.2464 | -0.0734 | 0.173 | 1,162.1553 | 0.125719 | -434.108793 | -434.100776 | -434.099832 | -434.141971 | 29.328 | CCC1=NC=NNC1=O | CCc1ncn[nH]c1=O | false | CCC1CCCCC1C | O=c1cncn[nH]1 | 125.131 | 32.0307 | -0.2727 | 3 | 1 |
32,400 | 6.67015 | 0.83059 | 0.74828 | 1.283 | 80.66 | -0.218 | -0.023 | 0.195 | 1,437.5422 | 0.111794 | -420.615418 | -420.607029 | -420.606085 | -420.648798 | 30.844 | OCC1=COC(=C1)C#C | C#Cc1cc(CO)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 122.123 | 32.5658 | 0.7532 | 2 | 1 |
73,145 | 2.5445 | 1.56303 | 1.34936 | 1.6611 | 81.72 | -0.2527 | 0.0743 | 0.327 | 1,075.6159 | 0.181907 | -387.049963 | -387.041445 | -387.040501 | -387.083167 | 33.319 | CC12CCC1CC21CO1 | CC12CCC1CC21CO1 | true | CC12CCC1CC21CC1 | C1CC2C1CC21CO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
133,624 | 2.87354 | 1.10251 | 1.00708 | 2.0919 | 61.06 | -0.2531 | 0.0716 | 0.3247 | 1,204.1357 | 0.131875 | -549.501529 | -549.492673 | -549.491729 | -549.535977 | 32.667 | CC1(CC(F)(F)F)CN1 | CC1(CC(F)(F)F)CN1 | true | CC(C)(C)CC1(C)CC1 | C1CN1 | 139.12 | 27.0797 | 1.3007 | 1 | 1 |
22,813 | 2.7343 | 1.44332 | 1.00191 | 1.5908 | 79.68 | -0.2193 | -0.0313 | 0.1879 | 1,172.2736 | 0.149509 | -435.248694 | -435.240343 | -435.239398 | -435.281478 | 32.677 | NC1=NCCCC1=NO | NC1=NCCCC1=NO | true | CCC1CCCCC1C | N=C1C=NCCC1 | 127.147 | 34.9449 | -0.0324 | 4 | 2 |
104,082 | 2.35299 | 1.57439 | 1.30222 | 2.5473 | 77.77 | -0.2233 | -0.0503 | 0.173 | 1,079.5279 | 0.157945 | -423.052253 | -423.043142 | -423.042198 | -423.086259 | 33.711 | COC1(C)CC=CC1=O | COC1(C)CC=CC1=O | true | CCC1(C)CCCC1C | O=C1C=CCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
49,154 | 3.94102 | 1.39939 | 1.1895 | 3.3976 | 76.76 | -0.2309 | -0.0664 | 0.1645 | 1,020.3191 | 0.126029 | -400.719907 | -400.713163 | -400.712219 | -400.751218 | 26.497 | O=CC1=CC2C3CC1N23 | O=CC1=CC2C3CC1N23 | true | CCC1CC2C3CC1C23 | C1=CC2C3CC1N23 | 121.139 | 31.967 | -0.0496 | 2 | 0 |
96,479 | 2.18269 | 1.49877 | 1.10313 | 1.0753 | 88.09 | -0.2256 | 0.025 | 0.2505 | 1,234.1073 | 0.206582 | -388.303153 | -388.293835 | -388.292891 | -388.336807 | 35.956 | CC1COCCC=C1C | CC1=CCCOCC1C | false | CC1CCCCCC1C | C1=CCCOCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
47,389 | 2.5123 | 1.47435 | 1.21719 | 5.1919 | 70.41 | -0.2535 | 0.0208 | 0.2743 | 1,062.0299 | 0.125181 | -437.897299 | -437.889158 | -437.888214 | -437.930384 | 30.401 | O=C1NCCC(O1)C#C | C#CC1CCNC(=O)O1 | false | CCC1CCCC(C)C1 | O=C1NCCCO1 | 125.127 | 31.7217 | 0.1181 | 2 | 1 |
49,391 | 4.02754 | 1.20667 | 1.17299 | 4.4748 | 70.52 | -0.2459 | -0.0015 | 0.2444 | 1,073.8695 | 0.12447 | -437.814722 | -437.807608 | -437.806664 | -437.846589 | 27.162 | O=CN1C2C1C1OCC21 | O=CN1C2C3COC3C21 | false | CCC1C2C3CCC3C12 | C1OC2C1C1NC12 | 125.127 | 28.709 | -0.7758 | 2 | 0 |
43,880 | 4.91679 | 1.11775 | 1.0693 | 4.1783 | 68.92 | -0.25 | 0.012 | 0.262 | 1,120.0513 | 0.124829 | -437.86346 | -437.856302 | -437.855358 | -437.895282 | 27.949 | O=C1CC2(CC3NC23)O1 | O=C1CC2(CC3NC32)O1 | false | CC1CC2(C1)CC1CC12 | O=C1CC2(CC3NC32)O1 | 125.127 | 28.7687 | -0.5838 | 3 | 1 |
61,018 | 3.12304 | 1.16202 | 1.03583 | 5.4144 | 76.89 | -0.2255 | 0.0367 | 0.2622 | 1,219.8387 | 0.159851 | -419.175644 | -419.166909 | -419.165965 | -419.210148 | 32 | CN(C=O)C1CC2NC12 | CN(C=O)C1CC2NC21 | false | CCC(C)C1CC2CC21 | C1CC2NC12 | 126.159 | 32.9437 | -0.8127 | 2 | 1 |
119,250 | 1.68493 | 1.33087 | 0.84197 | 2.7587 | 80.17 | -0.2437 | -0.0199 | 0.2238 | 1,436.0842 | 0.179423 | -424.209794 | -424.199464 | -424.198519 | -424.246486 | 36.255 | COCC1(CC=O)CC1 | COCC1(CC=O)CC1 | true | CCCC1(CCC)CC1 | C1CC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
94,540 | 2.29652 | 1.23359 | 1.0528 | 0.1101 | 95.32 | -0.2744 | 0.0703 | 0.3446 | 1,366.0525 | 0.250804 | -353.557365 | -353.546613 | -353.545669 | -353.592196 | 42.017 | CC1CCC1C(C)(C)C | CC1CCC1C(C)(C)C | true | CC1CCC1C(C)(C)C | C1CCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
55,757 | 3.40912 | 1.12291 | 0.96358 | 2.8581 | 76.46 | -0.2326 | -0.0098 | 0.2228 | 1,260.4192 | 0.157179 | -423.003903 | -422.994881 | -422.993937 | -423.038894 | 32.955 | CC(=O)CC12CC1CO2 | CC(=O)CC12CC1CO2 | true | CC(C)CC12CCC1C2 | C1OC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
71,094 | 2.69542 | 1.56963 | 1.32349 | 3.5414 | 74.57 | -0.2567 | 0.0044 | 0.2611 | 1,004.8788 | 0.12412 | -400.706477 | -400.698916 | -400.697972 | -400.738435 | 29.189 | CC12CC3C(O1)C23C#N | CC12CC3C(O1)C32C#N | false | CCC12C3CC1(C)CC32 | C1C2OC3C1C23 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
87,549 | 2.57414 | 1.56707 | 1.15639 | 2.9429 | 73.97 | -0.2374 | -0.0116 | 0.2257 | 1,069.2899 | 0.135133 | -421.792662 | -421.784603 | -421.783658 | -421.825295 | 30.852 | OC1CC11C2CC2C1=O | O=C1C2CC2C12CC2O | false | CC1CC12C(C)C1CC12 | O=C1C2CC2C12CC2 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
126,829 | 4.7706 | 1.14896 | 1.00934 | 4.1885 | 74.74 | -0.2486 | -0.0858 | 0.1628 | 1,165.5985 | 0.112161 | -446.217391 | -446.20945 | -446.208505 | -446.250414 | 28.909 | CCN1N=NC(=N)N=N1 | CCn1nnc(=N)nn1 | false | CCC1CCC(C)CC1 | N=c1nn[nH]nn1 | 126.123 | 27.1407 | -1.43253 | 6 | 1 |
90,031 | 3.02606 | 1.19452 | 1.01907 | 2.4406 | 78.57 | -0.2439 | 0.0727 | 0.3165 | 1,265.6491 | 0.180997 | -424.203116 | -424.193929 | -424.192984 | -424.237424 | 34.405 | CC1CC2(COC2C)O1 | CC1CC2(COC2C)O1 | true | CC1CC2(CCC2C)C1 | C1CC2(COC2)O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
70,792 | 2.9719 | 1.69154 | 1.44236 | 2.3229 | 74.69 | -0.2365 | 0.0729 | 0.3094 | 975.8451 | 0.159348 | -422.990554 | -422.98298 | -422.982036 | -423.021857 | 31.416 | CC12CC3(O)C(CC13)O2 | CC12CC3(O)C(CC13)O2 | true | CC12CC3CC1C3(C)C2 | C1C2OC3CC2C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
129,736 | 2.46515 | 1.54289 | 0.9495 | 1.4315 | 84.35 | -0.171 | -0.0926 | 0.0784 | 1,120.0818 | 0.085673 | -486.037965 | -486.028696 | -486.027752 | -486.071978 | 33.169 | NC1=C(O)ON=NC1=N | N=c1nnoc(O)c1N | false | CC1CCCC(C)C1C | N=c1cconn1 | 128.091 | 26.2299 | -1.16313 | 6 | 3 |
5,575 | 3.22933 | 1.81347 | 1.18081 | 1.4613 | 76.45 | -0.1638 | 0.0524 | 0.2162 | 1,026.4731 | 0.154791 | -344.013976 | -344.00544 | -344.004496 | -344.047069 | 31.34 | CNC1=C(C)NC=C1 | CNc1cc[nH]c1C | false | CCC1CCCC1C | c1cc[nH]c1 | 110.16 | 35.0764 | 1.36482 | 1 | 2 |
21,910 | 7.79499 | 1.29081 | 1.10743 | 3.7112 | 56.94 | -0.2749 | -0.0853 | 0.1896 | 956.1944 | 0.071939 | -434.536296 | -434.529783 | -434.528839 | -434.567223 | 23.347 | OC1=NOC(C=O)=C1 | O=Cc1cc(O)no1 | false | CCC1CCC(C)C1 | c1cnoc1 | 113.072 | 23.5553 | 0.1927 | 4 | 1 |
21,072 | 3.45952 | 2.0283 | 1.30126 | 2.178 | 68.14 | -0.1966 | 0.0417 | 0.2382 | 916.5246 | 0.132743 | -376.111632 | -376.103418 | -376.102474 | -376.143998 | 29.775 | CN1N=CC(N)=C1N | Cn1ncc(N)c1N | false | CC1CCC(C)C1C | c1cn[nH]c1 | 112.136 | 32.0328 | -0.4155 | 4 | 2 |
24,255 | 4.03701 | 1.57464 | 1.23716 | 1.2303 | 74.61 | -0.2064 | 0.0136 | 0.22 | 975.5651 | 0.127687 | -400.739348 | -400.733053 | -400.732109 | -400.769886 | 25.759 | C1C2N1CC1=C2OC=C1 | c1cc2c(o1)C1CN1C2 | false | C1CC2CC3CC3C2C1 | c1cc2c(o1)C1CN1C2 | 121.139 | 31.859 | 1.1499 | 2 | 0 |
104,816 | 1.91357 | 1.40491 | 1.17867 | 2.3894 | 82.21 | -0.2364 | -0.0208 | 0.2156 | 1,243.7102 | 0.192271 | -404.352572 | -404.342312 | -404.341367 | -404.387877 | 37.548 | CCC1(CC)NCC1=O | CCC1(CC)NCC1=O | true | CCC1(CC)CCC1C | O=C1CNC1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
88,666 | 4.19567 | 0.79322 | 0.73412 | 1.8388 | 87.29 | -0.2544 | 0.0827 | 0.3372 | 1,653.946 | 0.204589 | -388.270799 | -388.261019 | -388.260074 | -388.306178 | 36.476 | CC1OC1C1CC(C)C1 | CC1CC(C2OC2C)C1 | false | CC1CC(C2CC2C)C1 | C1CC(C2CO2)C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
38,559 | 3.55948 | 2.06208 | 1.73148 | 1.4893 | 78.57 | -0.2193 | 0.0043 | 0.2236 | 834.6376 | 0.151201 | -364.731772 | -364.726052 | -364.725108 | -364.761277 | 25.975 | C1C2CC3C4C=CC13N24 | C1=CC23CC4CC2C1N43 | false | C1CC23CC4CC2C1C43 | C1=CC23CC4CC2C1N43 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
114,335 | 2.70086 | 1.48239 | 1.25704 | 2.2983 | 71.03 | -0.2514 | 0.077 | 0.3284 | 1,076.0704 | 0.1593 | -460.136531 | -460.128163 | -460.127219 | -460.16942 | 31.989 | CC1C2OC(CO)OC12 | CC1C2OC(CO)OC12 | true | CCC1CC2C(C)C2C1 | C1OC2CC2O1 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
32,889 | 4.9636 | 0.73819 | 0.68273 | 1.9543 | 91.51 | -0.1966 | 0.0478 | 0.2444 | 1,752.7528 | 0.19443 | -367.25774 | -367.247787 | -367.246843 | -367.293723 | 35.945 | CCCC1=CN(C)C=C1 | CCCc1ccn(C)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 123.199 | 39.408 | 1.9776 | 1 | 0 |
109,136 | 4.30746 | 1.05656 | 0.87948 | 3.0263 | 70.75 | -0.2291 | -0.0205 | 0.2085 | 1,283.3201 | 0.136474 | -455.174792 | -455.166118 | -455.165174 | -455.20892 | 31.071 | COC1=NCC(=O)CN1 | COC1=NCC(=O)CN1 | true | CCC1CCC(C)CC1 | O=C1CN=CNC1 | 128.131 | 32.3207 | -0.8389 | 4 | 1 |
10,250 | 3.24593 | 1.68581 | 1.21274 | 4.1668 | 58.12 | -0.264 | -0.0497 | 0.2143 | 939.6972 | 0.094808 | -431.956891 | -431.948869 | -431.947925 | -431.989792 | 27.956 | NC(=N)N(C=O)C=O | N=C(N)N(C=O)C=O | false | CCC(CC)C(C)C | 115.092 | 25.8811 | -1.50533 | 3 | 2 | |
76,686 | 3.11545 | 1.06656 | 0.97284 | 1.8682 | 79.21 | -0.2283 | 0.0742 | 0.3025 | 1,330.1028 | 0.180671 | -424.176523 | -424.166885 | -424.16594 | -424.211432 | 35.857 | CC1C(O)C1OC1CC1 | CC1C(O)C1OC1CC1 | true | CC1C(C)C1CC1CC1 | C1CC1OC1CC1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
28,385 | 3.26801 | 1.41749 | 0.98969 | 4.1387 | 77.42 | -0.1792 | -0.0225 | 0.1568 | 1,118.8994 | 0.113976 | -453.987986 | -453.980222 | -453.979278 | -454.019918 | 30.502 | NC1=CC=C(O)C(=N)O1 | N=c1oc(N)ccc1O | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 126.115 | 30.6399 | 0.04687 | 4 | 3 |
96,768 | 2.15259 | 1.69912 | 0.9761 | 3.3524 | 82.98 | -0.2127 | -0.0549 | 0.1578 | 1,217.9682 | 0.158537 | -419.236644 | -419.226913 | -419.225969 | -419.27247 | 33.658 | CN=C1N(C)CCC1=O | CN=C1C(=O)CCN1C | false | CCC1C(C)CCC1C | N=C1NCCC1=O | 126.159 | 35.613 | -0.0807 | 2 | 0 |
80,424 | 2.33643 | 1.6517 | 1.21711 | 0.0936 | 91.73 | -0.2803 | 0.0811 | 0.3614 | 1,175.3943 | 0.230152 | -352.362231 | -352.353134 | -352.352189 | -352.394983 | 37.186 | CC1C2CC(C)(C2)C1C | CC1C2CC(C)(C2)C1C | true | CC1C2CC(C)(C2)C1C | C1CC2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
73,792 | 2.13895 | 1.78659 | 1.00794 | 5.1699 | 81.44 | -0.205 | -0.0024 | 0.2026 | 1,170.4157 | 0.161234 | -419.272058 | -419.263158 | -419.262213 | -419.305274 | 34.021 | CC1=C(N)CCNC1=O | CC1=C(N)CCNC1=O | true | CC1CCCC(C)C1C | O=C1C=CCCN1 | 126.159 | 34.5141 | -0.261 | 2 | 2 |
121,830 | 3.64818 | 0.62122 | 0.61043 | 1.351 | 92.87 | -0.2614 | 0.0752 | 0.3366 | 2,007.444 | 0.249166 | -390.699548 | -390.6873 | -390.686356 | -390.73753 | 44.467 | CCC(C)(C)CCCO | CCC(C)(C)CCCO | true | CCCCC(C)(C)CC | 130.231 | 40.3918 | 2.1951 | 1 | 1 | |
45,793 | 2.66475 | 1.81604 | 1.29816 | 2.8793 | 77.84 | -0.2138 | -0.0088 | 0.205 | 991.7915 | 0.15164 | -401.982668 | -401.975599 | -401.974655 | -402.013986 | 28.725 | O=C1NC=CC2CC1C2 | O=C1NC=CC2CC1C2 | true | CC1CCCC2CC1C2 | O=C1NC=CC2CC1C2 | 123.155 | 33.4967 | 0.6561 | 1 | 1 |
132,130 | 3.09427 | 1.42543 | 0.97588 | 1.7871 | 63.44 | -0.2214 | -0.0595 | 0.1619 | 1,064.6755 | 0.076282 | -517.779509 | -517.772301 | -517.771357 | -517.811264 | 27.195 | OC1=C(F)C=CC(=O)O1 | O=c1ccc(F)c(O)o1 | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 130.074 | 26.6008 | 0.4845 | 3 | 1 |
114,395 | 3.47141 | 0.99643 | 0.95984 | 3.0523 | 82.69 | -0.2357 | -0.0164 | 0.2194 | 1,346.1244 | 0.182163 | -387.089575 | -387.080754 | -387.07981 | -387.123693 | 33.548 | CCC1CC2C1CC2=O | CCC1CC2C(=O)CC12 | false | CCC1CC2C(C)CC12 | O=C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
4,598 | 5.48207 | 1.55545 | 1.22083 | 3.5488 | 74.13 | -0.2087 | -0.0439 | 0.1648 | 958.9218 | 0.120048 | -362.701996 | -362.694969 | -362.694025 | -362.733151 | 26.621 | CC1=COC(=N)C=C1 | Cc1ccc(=N)oc1 | false | CC1CCC(C)CC1 | N=c1cccco1 | 109.128 | 29.2997 | 1.06749 | 2 | 1 |
82,119 | 3.2199 | 1.17355 | 0.99121 | 1.6854 | 80.03 | -0.2505 | 0.0557 | 0.3061 | 1,226.4257 | 0.157331 | -385.818461 | -385.80956 | -385.808616 | -385.852095 | 33.783 | CC1C2OC2C1CC#C | C#CCC1C(C)C2OC12 | false | CCCC1C(C)C2CC12 | C1CC2OC12 | 122.167 | 34.765 | 1.043 | 1 | 0 |
73,162 | 2.81894 | 1.60292 | 1.34237 | 1.7915 | 67.86 | -0.2483 | 0.0515 | 0.2997 | 986.9691 | 0.135118 | -458.899672 | -458.89203 | -458.891086 | -458.931759 | 29.89 | OC12COC1CC21CO1 | OC12COC1CC21CO1 | true | CC12CCC1CC21CC1 | C1OC2CC3(CO3)C12 | 128.127 | 27.9898 | -0.711 | 3 | 1 |
34,355 | 2.90016 | 1.61378 | 1.31179 | 3.4486 | 76.3 | -0.2422 | 0.0046 | 0.2468 | 995.0787 | 0.137826 | -380.814844 | -380.807638 | -380.806694 | -380.846305 | 28.866 | N#CC12NCC1C1CC21 | N#CC12NCC1C1CC12 | false | CCC12CCC1C1CC12 | C1NC2C1C1CC12 | 120.155 | 31.4337 | 0.11788 | 2 | 1 |
108,292 | 2.78498 | 1.29375 | 1.0393 | 3.4886 | 75.73 | -0.2361 | -0.0181 | 0.2179 | 1,183.5195 | 0.158222 | -423.013426 | -423.00468 | -423.003736 | -423.047433 | 32.745 | OCC12CCC1C(=O)C2 | O=C1CC2(CO)CCC12 | false | CCC12CCC1C(C)C2 | O=C1CC2CCC12 | 126.155 | 31.8668 | 0.3479 | 2 | 1 |
2,850 | 3.93714 | 2.04339 | 1.49925 | 2.9278 | 59.33 | -0.2424 | -0.0177 | 0.2247 | 816.2708 | 0.123194 | -345.636611 | -345.629092 | -345.628148 | -345.668551 | 26.219 | COC1CC1C=O | COC1CC1C=O | true | CCC1CC1CC | C1CC1 | 100.117 | 24.968 | 0.2202 | 2 | 0 |
20,112 | 3.99979 | 1.4425 | 1.25085 | 2.1136 | 66.31 | -0.2493 | -0.028 | 0.2213 | 996.6044 | 0.129784 | -383.720281 | -383.712621 | -383.711677 | -383.752975 | 27.658 | O=C(C1CC1)C1CO1 | O=C(C1CC1)C1CO1 | true | CC(C1CC1)C1CC1 | O=C(C1CC1)C1CO1 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
56,670 | 2.52983 | 1.2219 | 1.05803 | 3.9711 | 85.56 | -0.2969 | 0.0362 | 0.3331 | 1,265.9905 | 0.19351 | -367.229861 | -367.220059 | -367.219115 | -367.264283 | 36.869 | CC(C#N)C1(C)CCC1 | CC(C#N)C1(C)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
4,271 | 4.2453 | 1.89305 | 1.31069 | 4.9928 | 65.93 | -0.213 | -0.0226 | 0.1903 | 860.9396 | 0.097986 | -394.812844 | -394.806214 | -394.80527 | -394.84355 | 25.245 | NC1=CC(=N)N=CO1 | N=c1cc(N)ocn1 | false | CC1CCCC(C)C1 | N=c1ccocn1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
6,494 | 3.85115 | 1.34957 | 1.30081 | 3.6666 | 68.52 | -0.2384 | 0.0546 | 0.293 | 1,035.6588 | 0.153186 | -381.152506 | -381.143551 | -381.142607 | -381.18602 | 33.176 | CC1(CC1)NC(N)=O | CC1(NC(N)=O)CC1 | false | CC(C)CC1(C)CC1 | C1CC1 | 114.148 | 30.3581 | 0.2072 | 1 | 2 |
4,069 | 6.68866 | 0.96283 | 0.89045 | 1.7717 | 68.98 | -0.2403 | 0.0083 | 0.2487 | 1,259.3462 | 0.140452 | -400.938864 | -400.930222 | -400.929278 | -400.973415 | 31.014 | OCC1CC(C1)=NO | OCC1CC(=NO)C1 | false | CCC1CC(CC)C1 | N=C1CCC1 | 115.132 | 29.0313 | 0.2189 | 3 | 2 |
12,598 | 3.22629 | 2.1499 | 1.35185 | 1.4852 | 59.34 | -0.2412 | -0.0365 | 0.2047 | 853.9659 | 0.107565 | -415.887119 | -415.8797 | -415.878756 | -415.918721 | 27.663 | NC1=NCC(=O)C1O | NC1=NCC(=O)C1O | true | CC1CCC(C)C1C | O=C1CC=NC1 | 114.104 | 27.5032 | -1.7128 | 4 | 2 |
57,750 | 3.44262 | 0.69332 | 0.61834 | 3.2827 | 81.98 | -0.2717 | -0.0836 | 0.1881 | 1,760.6253 | 0.108488 | -420.565761 | -420.555688 | -420.554744 | -420.602455 | 34.591 | CC(O)C#CC(=O)C#C | C#CC(=O)C#CC(C)O | false | CCC(C)CCC(C)C | 122.123 | 33.2968 | -0.4271 | 2 | 1 | |
19,968 | 3.60878 | 1.50594 | 1.18652 | 1.7316 | 75.22 | -0.2389 | 0.0838 | 0.3227 | 1,073.3296 | 0.177096 | -348.974566 | -348.966257 | -348.965312 | -349.008 | 30.719 | CC1COC1C1CC1 | CC1COC1C1CC1 | true | CC1CCC1C1CC1 | C1CC(C2CC2)O1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
12,735 | 2.54119 | 2.13157 | 1.75065 | 1.894 | 74.12 | -0.237 | 0.075 | 0.312 | 900.6072 | 0.176743 | -348.978599 | -348.970527 | -348.969583 | -349.010915 | 30.928 | CC1CC2OCC12C | CC1CC2OCC12C | true | CC1CC2CCC12C | C1CC2OCC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
38,058 | 3.29204 | 1.72711 | 1.64256 | 1.5242 | 71.11 | -0.2437 | -0.0118 | 0.232 | 880.3893 | 0.137776 | -421.734995 | -421.728555 | -421.72761 | -421.765556 | 26.906 | C1OCC23OC(C=C2)C13 | C1=CC23COCC2C1O3 | false | C1CC2C3CCC2(C1)C3 | C1=CC23COCC2C1O3 | 124.139 | 31.053 | 0.3402 | 2 | 0 |
69,025 | 2.77089 | 1.41356 | 1.17791 | 3.4933 | 70.84 | -0.2404 | -0.0164 | 0.2239 | 1,051.8544 | 0.099297 | -436.639041 | -436.630902 | -436.629958 | -436.671609 | 30.82 | NC12CC1(OC2=O)C#C | C#CC12CC1(N)C(=O)O2 | false | CCC12CC(C)C1(C)C2 | O=C1OC2CC12 | 123.111 | 29.1914 | -0.9836 | 3 | 1 |
76,901 | 2.23259 | 1.7943 | 1.41247 | 2.0727 | 76.33 | -0.2487 | 0.064 | 0.3127 | 1,034.5641 | 0.1844 | -424.222838 | -424.214565 | -424.213621 | -424.255582 | 32.564 | CC1C(O)C2OCCC12 | CC1C(O)C2OCCC12 | true | CC1C(C)C2CCCC12 | C1CC2CCC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
77,166 | 3.33002 | 1.08618 | 0.87308 | 2.5275 | 81.12 | -0.2312 | -0.0214 | 0.2097 | 1,345.7176 | 0.169193 | -403.128588 | -403.119479 | -403.118535 | -403.162816 | 33.874 | CC1N(CC1=O)C1CC1 | CC1C(=O)CN1C1CC1 | false | CC1CC(C2CC2)C1C | O=C1CN(C2CC2)C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
82,359 | 2.81636 | 1.33182 | 1.01703 | 2.0713 | 79.55 | -0.2382 | -0.0253 | 0.2129 | 1,195.5766 | 0.171219 | -403.146192 | -403.137668 | -403.136724 | -403.179677 | 32.374 | CC1C(CC2CN12)C=O | CC1C(C=O)CC2CN21 | false | CCC1CC2CC2C1C | C1CC2CN2C1 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
131,849 | 5.73954 | 0.78566 | 0.70611 | 4.7217 | 73.74 | -0.2026 | 0.0206 | 0.2231 | 1,540.8688 | 0.136586 | -455.128209 | -455.119548 | -455.118604 | -455.16263 | 31.151 | OCCNC1=CC=NO1 | OCCNc1ccno1 | false | CCCCC1CCCC1 | c1cnoc1 | 128.131 | 32.0785 | 0.0788 | 4 | 2 |
6,505 | 2.84912 | 1.78501 | 1.36141 | 0.8193 | 82.19 | -0.2352 | 0.056 | 0.2913 | 1,009.4639 | 0.173766 | -311.836502 | -311.826969 | -311.826025 | -311.869636 | 36.151 | CC1(C)CC1(C)C#C | C#CC1(C)CC1(C)C | false | CCC1(C)CC1(C)C | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
75,146 | 2.85785 | 1.25114 | 1.18574 | 3.0442 | 70.35 | -0.2417 | 0.0084 | 0.2501 | 1,113.243 | 0.12463 | -434.107401 | -434.098772 | -434.097828 | -434.141153 | 31.835 | CC1(CN=C(N)O1)C#N | CC1(C#N)CN=C(N)O1 | false | CCC1(C)CCC(C)C1 | C1=NCCO1 | 125.131 | 31.5924 | -0.38642 | 4 | 1 |
78,870 | 2.85502 | 1.80522 | 1.38616 | 1.9763 | 79.16 | -0.2056 | 0.0774 | 0.283 | 981.3859 | 0.160203 | -381.962084 | -381.954653 | -381.953709 | -381.993533 | 30.277 | CN1C2C3C2C2(CN2)C13 | CN1C2C3C2C2(CN2)C31 | false | CC1C2C3C1C1(CC1)C23 | C1NC12C1NC3C1C32 | 122.171 | 33.0527 | -0.7294 | 2 | 1 |
114,339 | 3.12473 | 1.15128 | 1.09285 | 1.8084 | 77.8 | -0.2354 | 0.0721 | 0.3075 | 1,239.7978 | 0.182906 | -424.216088 | -424.207383 | -424.206439 | -424.249639 | 33.738 | CCC1CC2C(O)C2O1 | CCC1CC2C(O)C2O1 | true | CCC1CC2C(C)C2C1 | C1CC2CC2O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
86,638 | 1.90505 | 1.82071 | 1.18263 | 2.3597 | 73.31 | -0.2602 | -0.0349 | 0.2253 | 1,097.8497 | 0.147531 | -439.125329 | -439.116682 | -439.115738 | -439.159244 | 31.591 | CC1CC(C=O)C(=N)O1 | CC1CC(C=O)C(=N)O1 | true | CCC1CC(C)CC1C | N=C1CCCO1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
99,297 | 5.81198 | 0.61882 | 0.59823 | 2.3688 | 81.89 | -0.2289 | 0.0357 | 0.2646 | 1,915.9171 | 0.181731 | -420.407638 | -420.397267 | -420.396323 | -420.445062 | 35.985 | CNC(=O)CCN1CC1 | CNC(=O)CCN1CC1 | true | CCC(C)CCC1CC1 | C1CN1 | 128.175 | 35.1237 | -0.5619 | 2 | 1 |
5,322 | 4.54867 | 1.44401 | 1.31946 | 4.7112 | 66.26 | -0.2275 | 0.0242 | 0.2517 | 962.5211 | 0.132056 | -379.961449 | -379.953825 | -379.95288 | -379.993903 | 28.296 | CC(O)C1=CNC=N1 | CC(O)c1c[nH]cn1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 112.132 | 29.2215 | 0.463 | 2 | 2 |
73,807 | 2.77511 | 1.33449 | 0.92603 | 3.6843 | 87.21 | -0.199 | 0.0072 | 0.2062 | 1,275.7667 | 0.170613 | -403.202149 | -403.192638 | -403.191694 | -403.236689 | 34.375 | CC1=C(C)N(CC1)C=O | CC1=C(C)N(C=O)CC1 | false | CCC1CCC(C)C1C | C1=CNCC1 | 125.171 | 35.761 | 1.1424 | 1 | 0 |
102,490 | 1.75533 | 1.37015 | 0.97507 | 2.7029 | 85 | -0.2622 | 0.0689 | 0.3311 | 1,373.5629 | 0.225995 | -426.61576 | -426.604192 | -426.603248 | -426.651623 | 43.477 | CC(C)(C)C(CO)CO | CC(C)(C)C(CO)CO | true | CCC(CC)C(C)(C)C | 132.203 | 37.1166 | 0.6333 | 2 | 2 | |
50,635 | 3.15643 | 1.20221 | 0.90494 | 1.3908 | 70.86 | -0.2449 | -0.0425 | 0.2023 | 1,233.7189 | 0.136517 | -455.150002 | -455.141682 | -455.140738 | -455.183777 | 30.277 | N=C1CNCC(O1)C=O | N=C1CNCC(C=O)O1 | false | CCC1CCCC(C)C1 | N=C1CNCCO1 | 128.131 | 31.5334 | -0.84903 | 4 | 2 |
129,308 | 3.826 | 1.23008 | 0.93082 | 2.5848 | 78.37 | -0.2601 | -0.1095 | 0.1506 | 1,143.8279 | 0.075532 | -431.585971 | -431.578357 | -431.577413 | -431.618356 | 28.023 | N=C1ON=NC(=C1)C#C | C#Cc1cc(=N)onn1 | false | CCC1CCCC(C)C1 | N=c1ccnno1 | 121.099 | 28.0877 | -0.46963 | 4 | 1 |
126,998 | 5.05613 | 0.82743 | 0.72068 | 3.0785 | 79.77 | -0.2096 | 0.0464 | 0.256 | 1,594.7591 | 0.159213 | -419.233989 | -419.224515 | -419.223571 | -419.268927 | 33.861 | CCOC1=CC(C)=NN1 | CCOc1cc(C)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.159 | 34.4937 | 1.11682 | 2 | 1 |
113,470 | 3.9868 | 1.02289 | 0.98179 | 2.3802 | 80.3 | -0.2233 | 0.0851 | 0.3084 | 1,300.6301 | 0.17027 | -403.065297 | -403.0567 | -403.055756 | -403.098742 | 32.601 | COC1CC11CN2CC12 | COC1CC12CN1CC12 | false | CCC1CC12CC1CC12 | C1C2N1CC21CC1 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
125,002 | 2.96207 | 1.27374 | 0.92825 | 1.0741 | 67.96 | -0.2471 | -0.0067 | 0.2405 | 1,208.1029 | 0.123564 | -475.020231 | -475.011364 | -475.01042 | -475.054181 | 31.919 | CC1=C(CO)ON=C1O | Cc1c(O)noc1CO | false | CCC1CCC(C)C1C | c1cnoc1 | 129.115 | 28.8276 | 0.18092 | 4 | 2 |
79,679 | 2.50801 | 1.54084 | 1.18819 | 3.5963 | 78.36 | -0.2334 | -0.0239 | 0.2095 | 1,089.3135 | 0.146847 | -401.865493 | -401.857333 | -401.856389 | -401.898152 | 31.173 | CC1C2N3CC3C12C=O | CC1C2N3CC3C12C=O | true | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
86,915 | 4.77503 | 0.76437 | 0.71574 | 0.5989 | 75.93 | -0.2284 | 0.0743 | 0.3027 | 1,580.3912 | 0.170225 | -440.222247 | -440.21326 | -440.212316 | -440.256891 | 33.08 | OC1CN(CC2CO2)C1 | OC1CN(CC2CO2)C1 | true | CC1CC(CC2CC2)C1 | C1CN(CC2CO2)C1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
56,119 | 4.51197 | 0.86244 | 0.84656 | 2.1704 | 65.8 | -0.2688 | -0.0632 | 0.2056 | 1,353.0401 | 0.098157 | -473.838222 | -473.828897 | -473.827953 | -473.873552 | 32.463 | NC(=O)OCC(=O)C#C | C#CC(=O)COC(N)=O | false | CCC(C)CCC(C)C | 127.099 | 29.3754 | -0.716 | 3 | 1 | |
5,002 | 3.42617 | 2.32039 | 1.38493 | 2.7325 | 69.86 | -0.186 | -0.0168 | 0.1692 | 832.2033 | 0.110612 | -378.79894 | -378.792396 | -378.791452 | -378.829265 | 26.053 | NC1=CC=CNC1=O | Nc1ccc[nH]c1=O | false | CC1CCCCC1C | O=c1cccc[nH]1 | 110.116 | 31.4751 | -0.0429 | 2 | 2 |
83,253 | 1.79039 | 1.74396 | 1.49735 | 1.4049 | 85.31 | -0.2419 | 0.0813 | 0.3231 | 1,120.3896 | 0.205658 | -388.298058 | -388.288685 | -388.287741 | -388.331267 | 36.5 | CC1C2COC(C)C12C | CC1OCC2C(C)C12C | false | CC1CCC2C(C)C12C | C1OCC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.